Interaction mechanism of nano-curcumin induced by oil-in-water method with α-crystalline: Assessments through spectroscopy and molecular simulation techniques

IF 4.7 3区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Photochemistry and Photobiology A-chemistry Pub Date : 2025-09-23 DOI:10.1016/j.jphotochem.2025.116806

Sara Niroumand , Yasaman Rezvani , Saeideh Hoseinpoor , Negar Omidkhah , Mohammad Reza Saberi , Jamshidkhan Chamani

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引用次数: 0

Abstract

In this research, the effect of Nano-Curcumin (Nano-Cur) on α-crystallin protein was examined through different spectroscopic techniques along with conductometry, zeta potential, calorimetry measurements, docking and MD simulation. Based on fluorescence spectroscopic data, the calculated values for K_sv and K_b in 298 k were (1.65 ± 0.05) × 10⁵ M⁻¹ and (1.13 ± 0.05) × 10⁵ M⁻¹ that demonstrated strong interaction of Nano-Cur with α-crystallin. The decreasing of K_sv and K_b amounts with increasing temperature, displayed the occurrence of the static quenching mode. The calculated thermodynamic parameters (ΔH⁰ = −83.22 kJ.mol⁻¹ and ΔS⁰ = −179.18 J.mol⁻¹.k⁻¹), displayed the existence of Van der Waals forces and hydrogen

bonds in the interaction. The negative value of ΔG⁰ indicates the spontaneous state of the binding process. Synchronous fluorescence results displayed complex formation in the vicinity of Trp residue and not Tyr residue. The improvement in RLS intensity, confirmed complex formation between Nano-Cur and α-crystallin. The r distance between donor and acceptor (3.38 nm) was determined through FRET technique that more confirmed existence of a high affinity contact and complex formation. CD spectra outcomes displayed reduction of the % α-helix from 14.83 ± 0.09 % to 13.81 ± 0.09 % and increase of % β-sheet from 44.71 ± 0.09 % to 47.11 ± 0.09 % in α-crystallin protein with increasing of Nano-Cur concentration, which affirms the conformational changes of α-crystallin. Conductometry evaluation displayed the occurrence of ionizable group transmission in α-crystalline-Nano-Cur complex. According to relative absorbance studies, the T_m values of α-crystallin in the absence and presence of Nano-Cur were measured to be 53.3 °C and 57.9 °C, respectively. The zeta potential evaluation proposed the induced conformation changes in α-crystallin structure that was in agreement with results from PDI and ITC measurements. Also, docking and MD simulation displayed the good ability of curcumin in interaction with α-crystallin.

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水包油法诱导纳米姜黄素与α-晶体的相互作用机制：光谱和分子模拟技术的评价

本研究采用不同的光谱技术，结合电导、ζ电位、量热、对接和MD模拟，研究了纳米姜黄素（Nano-Cur）对α-晶体蛋白的影响。根据荧光光谱数据，298 k下Ksv和Kb的计算值分别为（1.65±0.05）× 105 M−1和（1.13±0.05）× 105 M−1，表明纳米cur与α-晶体蛋白有很强的相互作用。随着温度的升高，Ksv和Kb的量减小，显示出静态淬火模式的发生。计算得到热力学参数(ΔH0 =−83.22 kJ。mol−1和ΔS0 =−179.18 J.mol−1。k−1)，表明相互作用中存在范德华力和氢键。ΔG0的负值表示结合过程的自发状态。同步荧光结果显示，在Trp残基附近形成复合体，而在Tyr残基附近没有。RLS强度的提高，证实了纳米cur与α-晶体蛋白之间形成络合物。通过FRET技术测定了供体和受体之间的r距离（3.38 nm），进一步证实了高亲和接触和络合物的存在。CD光谱结果显示，随着纳米cur浓度的增加，α-结晶蛋白的% α-螺旋结构从14.83±0.09%降低到13.81±0.09%，% β-片结构从44.71±0.09%增加到47.11±0.09%，证实了α-结晶蛋白的构象变化。电导评价表明，α-晶体-纳米cur配合物中存在可电离基团透射。通过相对吸光度研究，α-晶体蛋白在纳米cur存在和不存在时的Tm值分别为53.3°C和57.9°C。zeta电位评价表明α-晶体蛋白结构的构象发生了变化，这与PDI和ITC测量结果一致。对接和MD模拟也显示姜黄素与α-晶体蛋白具有良好的相互作用能力。

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来源期刊

Journal of Photochemistry and Photobiology A-chemistry 化学-物理化学

CiteScore

7.90

自引率

7.00%

发文量

580

审稿时长

48 days

期刊介绍： JPPA publishes the results of fundamental studies on all aspects of chemical phenomena induced by interactions between light and molecules/matter of all kinds. All systems capable of being described at the molecular or integrated multimolecular level are appropriate for the journal. This includes all molecular chemical species as well as biomolecular, supramolecular, polymer and other macromolecular systems, as well as solid state photochemistry. In addition, the journal publishes studies of semiconductor and other photoactive organic and inorganic materials, photocatalysis (organic, inorganic, supramolecular and superconductor). The scope includes condensed and gas phase photochemistry, as well as synchrotron radiation chemistry. A broad range of processes and techniques in photochemistry are covered such as light induced energy, electron and proton transfer; nonlinear photochemical behavior; mechanistic investigation of photochemical reactions and identification of the products of photochemical reactions; quantum yield determinations and measurements of rate constants for primary and secondary photochemical processes; steady-state and time-resolved emission, ultrafast spectroscopic methods, single molecule spectroscopy, time resolved X-ray diffraction, luminescence microscopy, and scattering spectroscopy applied to photochemistry. Papers in emerging and applied areas such as luminescent sensors, electroluminescence, solar energy conversion, atmospheric photochemistry, environmental remediation, and related photocatalytic chemistry are also welcome.